smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C)C[C@@H](CC(=O)[O-])O[C@@H](CC(=O)[O-])C1 ZINC000003801152 177488711 /nfs/dbraw/zinc/48/87/11/177488711.db2.gz GOSQZULQAKPXLL-OCAPTIKFSA-O -1 0 232.256 -0.220 10 5 BBBERM C[N+](C)(C)CC1[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000013354861 717107889 /nfs/dbraw/zinc/10/78/89/717107889.db2.gz LGCMKYRYRXDCIT-RNFRBKRXSA-O -1 0 202.230 -0.276 10 5 BBBERM C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)[O-] ZINC000013515398 256663355 /nfs/dbraw/zinc/66/33/55/256663355.db2.gz ZGNBLKBZJBJFDG-SSDOTTSWSA-O -1 0 248.255 -0.446 10 5 in-vitro BBBERM C[N+]1(C)C[C@H](CC(=O)[O-])O[C@@H](CC(=O)[O-])C1 ZINC000013888250 717110191 /nfs/dbraw/zinc/11/01/91/717110191.db2.gz GOSQZULQAKPXLL-YUMQZZPRSA-O -1 0 232.256 -0.220 10 5 BBBERM C[N+]1(C)C[C@@H](CC(=O)[O-])O[C@H](CC(=O)[O-])C1 ZINC000013888251 717109765 /nfs/dbraw/zinc/10/97/65/717109765.db2.gz GOSQZULQAKPXLL-HTQZYQBOSA-O -1 0 232.256 -0.220 10 5 BBBERM C[N+](C)(C)CC1[C@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000014419863 717110203 /nfs/dbraw/zinc/11/02/03/717110203.db2.gz LGCMKYRYRXDCIT-BQBZGAKWSA-O -1 0 202.230 -0.276 10 5 BBBERM O=C([O-])C[S@](=O)Cn1cc([N+](=O)[O-])cn1 ZINC000015937612 182487986 /nfs/dbraw/zinc/48/79/86/182487986.db2.gz NCTZBQMAHURYMJ-OAHLLOKOSA-N -1 0 233.205 -0.418 10 5 BBBERM O=C([O-])[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000019269123 182323780 /nfs/dbraw/zinc/32/37/80/182323780.db2.gz KQFFGYOWISYJPM-SCSAIBSYSA-N -1 0 244.159 -0.637 10 5 BBBERM O=C([O-])[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000019269127 182286499 /nfs/dbraw/zinc/28/64/99/182286499.db2.gz KQFFGYOWISYJPM-BYPYZUCNSA-N -1 0 244.159 -0.637 10 5 BBBERM C[C@@H](Cn1cnc([N+](=O)[O-])n1)C(=O)[O-] ZINC000037729973 175785135 /nfs/dbraw/zinc/78/51/35/175785135.db2.gz ZVEAVFTWFRTQQN-BYPYZUCNSA-N -1 0 200.154 -0.093 10 5 BBBERM CCOC(=O)Cn1cc([N+](=O)[O-])c(=O)[n-]c1=O ZINC000038222003 170237516 /nfs/dbraw/zinc/23/75/16/170237516.db2.gz FRSVGJSYCRWTJK-UHFFFAOYSA-N -1 0 243.175 -0.580 10 5 BBBERM COC(=O)c1nn(C)c(C(=O)[O-])c1[N+](=O)[O-] ZINC000038436013 368978981 /nfs/dbraw/zinc/97/89/81/368978981.db2.gz CINVTFFWFQPGRN-UHFFFAOYSA-N -1 0 229.148 -0.187 10 5 BBBERM CNC(=O)Cn1cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000041040423 173284051 /nfs/dbraw/zinc/28/40/51/173284051.db2.gz QPNNXCAVHDTKFL-UHFFFAOYSA-N -1 0 227.176 -0.160 10 5 BBBERM NC(=O)Cn1cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000041040469 181248329 /nfs/dbraw/zinc/24/83/29/181248329.db2.gz LQFYKRONOOVJDV-UHFFFAOYSA-N -1 0 213.149 -0.420 10 5 BBBERM Cn1nc([N+](=O)[O-])nc1NCC(=O)[O-] ZINC000059922920 180806952 /nfs/dbraw/zinc/80/69/52/180806952.db2.gz SUJPSDHDFPCKJJ-UHFFFAOYSA-N -1 0 201.142 -0.780 10 5 BBBERM CNS(=O)(=O)c1ccc([N+](=O)[O-])nc1 ZINC000069800616 373807175 /nfs/dbraw/zinc/80/71/75/373807175.db2.gz KGLWRZQTAWNTOG-UHFFFAOYSA-N -1 0 217.206 -0.102 10 5 BBBERM O=c1[n-]c(=O)n(CCCCO)cc1[N+](=O)[O-] ZINC000082614778 182969954 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ZINC000116884846 370849801 /nfs/dbraw/zinc/84/98/01/370849801.db2.gz FLKXLKXMQGXNRI-UHFFFAOYSA-N -1 0 220.162 -0.058 10 5 BBBERM C[N+](C)(C)CCNC(=O)P(=O)([O-])[O-] ZINC000136835585 717151010 /nfs/dbraw/zinc/15/10/10/717151010.db2.gz AFSYLOMUCPTVIR-UHFFFAOYSA-O -1 0 211.178 -0.420 10 5 BBBERM Nc1ccc2c(=O)[nH][n-]c(=O)c2c1[N+](=O)[O-] ZINC000144643208 342748510 /nfs/dbraw/zinc/74/85/10/342748510.db2.gz RKAWXYZFCYUKBD-UHFFFAOYSA-N -1 0 222.160 -0.293 10 5 BBBERM O=C([O-])/C=C/N1CCN[C@@H]([N+](=O)[O-])C1 ZINC000211288234 352359489 /nfs/dbraw/zinc/35/94/89/352359489.db2.gz GGPRDGHTFNMGOV-VWYTZYABSA-N -1 0 201.182 -0.907 10 5 BBBERM C[N+](C)(C)C[C@@H](CCO)OP(=O)([O-])[O-] ZINC000217880013 350076060 /nfs/dbraw/zinc/07/60/60/350076060.db2.gz UVTYAPKNFLZVNY-SSDOTTSWSA-O -1 0 228.205 -0.447 10 5 BBBERM C[N+](C)(C)C[C@H](CCO)OP(=O)([O-])[O-] ZINC000217880089 350076281 /nfs/dbraw/zinc/07/62/81/350076281.db2.gz UVTYAPKNFLZVNY-ZETCQYMHSA-O -1 0 228.205 -0.447 10 5 BBBERM Cn1cc([N+](=O)[O-])c(NCC(=O)[O-])n1 ZINC000231664379 351052982 /nfs/dbraw/zinc/05/29/82/351052982.db2.gz UUIPNUBYMVRZOS-UHFFFAOYSA-N -1 0 200.154 -0.175 10 5 BBBERM O=c1[nH]c2nc3ccccc3c(=O)[n-]n-2c1=O ZINC000584617314 358282178 /nfs/dbraw/zinc/28/21/78/358282178.db2.gz OAIGXUHQGSDKRP-UHFFFAOYSA-N -1 0 230.183 -0.388 10 5 BBBERM CC(C)(O)CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-] ZINC000584657780 411865472 /nfs/dbraw/zinc/86/54/72/411865472.db2.gz IEZBRRBBCMJJND-UHFFFAOYSA-N -1 0 243.223 -0.145 10 5 BBBERM Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[S@](=O)[O-] ZINC000675061593 538487654 /nfs/dbraw/zinc/48/76/54/538487654.db2.gz KDSHZDCSYHFMOO-UHFFFAOYSA-N -1 0 236.165 -0.183 10 5 BBBERM Nc1nc2c([N+](=O)[O-])c(C(=O)[O-])ccn2n1 ZINC000757127548 586426489 /nfs/dbraw/zinc/42/64/89/586426489.db2.gz CSWVYKPMZSVADG-UHFFFAOYSA-N -1 0 223.148 -0.082 10 5 BBBERM Nc1nc2c(C(=O)[O-])cc([N+](=O)[O-])cn2n1 ZINC000757132568 582507806 /nfs/dbraw/zinc/50/78/06/582507806.db2.gz QGCVMNSGRGKIKH-UHFFFAOYSA-N -1 0 223.148 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